(1S,2S,5R,7S,8R,9R,10R,13R,16R,17S)-7-fluoro-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
| Internal ID | 156a93bf-4fce-4576-aec5-6f1bc190db8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,5R,7S,8R,9R,10R,13R,16R,17S)-7-fluoro-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| SMILES (Canonical) | CC12CCC(C3(C1C(C(C45C3CCC(C4)C(=C)C5F)O)OC2=O)C)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@H]([C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@@H]5F)O)OC2=O)C)O |
| InChI | InChI=1S/C20H27FO4/c1-9-10-4-5-11-19(3)12(22)6-7-18(2)14(19)13(25-17(18)24)16(23)20(11,8-10)15(9)21/h10-16,22-23H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,16+,18-,19-,20+/m1/s1 |
| InChI Key | RPTBSUYWCIMCJT-KGPPIGGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27FO4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.18933750 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,7S,8R,9R,10R,13R,16R,17S)-7-fluoro-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/64cc6b20-7fb8-11ee-90cc-ad7d1b141e1b.jpg "2D Structure of (1S,2S,5R,7S,8R,9R,10R,13R,16R,17S)-7-fluoro-9,16-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5627 | 56.27% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7031 | 70.31% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5929 | 59.29% |
| BSEP inhibitior | - | 0.8183 | 81.83% |
| P-glycoprotein inhibitior | - | 0.8221 | 82.21% |
| P-glycoprotein substrate | - | 0.6941 | 69.41% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7950 | 79.50% |
| CYP3A4 inhibition | - | 0.7512 | 75.12% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.8113 | 81.13% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | - | 0.7487 | 74.87% |
| CYP2C8 inhibition | - | 0.7307 | 73.07% |
| CYP inhibitory promiscuity | - | 0.9118 | 91.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9338 | 93.38% |
| Carcinogenicity (trinary) | Non-required | 0.4602 | 46.02% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.5244 | 52.44% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | - | 0.7564 | 75.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6263 | 62.63% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7934 | 79.34% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6513 | 65.13% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.7514 | 75.14% |
| Androgen receptor binding | + | 0.6251 | 62.51% |
| Thyroid receptor binding | + | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.7954 | 79.54% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | - | 0.4857 | 48.57% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.17% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.86% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.94% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.95% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.44% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.90% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.43% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162988762 |
| LOTUS | LTS0086384 |
| wikiData | Q105243008 |